Pseudopotential

Pseudopotentials provide effective atomic-potential models that can be combined to form molecular models in systematic ways. The one-dimensional implementation of the QMol-grid package defines the following classes of pseudopotentials

• QMol_Va_Gaussian: Gaussian-shape pseudopotential, parameterized as $\mathcal{V}(x)=-V_0 \exp \left(-\frac{(x-x_0 )^2 }{2\sigma^2 }\right)$ .
• QMol_Va_softCoulomb: soft-Coulomb pseudopotential [Javanainen 1988] parameterized as $\mathcal{V}(x)=-\frac{Z}{\sqrt{(x-x _0 )^2 +a^2 }}$ .

References

[Javanainen 1988] J. Javanainen, J.H. Eberly, and Q. Su, "Numerical simulations of multiphoton ionization and above-threshold electron spectra," Physical Review A 38, 3430 (1988).